[
  {
    "molid": "mol16309",
    "smiles": "COC12CCC3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5",
        "std_free_energy": -3.831117868423462,
        "relative_population": 0.7578569860945326
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc([O-])c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5",
        "std_free_energy": -2.6901516914367676,
        "relative_population": 0.2421430139054675
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5",
        "std_free_energy": -8.695426940917969,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc([O-])c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5",
        "std_free_energy": 3.5466747283935547,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]